#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:49:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179938 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/33/7023329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7023329
loop_
_publ_author_name
'Gong, Yun'
'Hao, Zhi'
'Sun, Jun Liang'
'Shi, Hui-Fang'
'Jiang, Peng-Gang'
'Lin, Jian-Hua'
_publ_section_title
;
 Metal(II) complexes based on 1,4-bis(3-pyridylaminomethyl)benzene:
 structures, photoluminescence and photocatalytic properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13241
_journal_page_last               13250
_journal_paper_doi               10.1039/c3dt51188j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H22 Cd N4 O6 S'
_chemical_formula_weight         534.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5331(4)
_cell_length_b                   13.4857(5)
_cell_length_c                   12.0851(4)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3499
_cell_measurement_theta_min      3.0150
_cell_volume                     1950.15(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3173
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0414P)²+1.0697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                1581
_reflns_number_total             1719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51188j.txt
_cod_data_source_block           111205a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7023329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.0000 0.5000 0.5000 0.02252(12) Uani 1 2 d S
N1 N 0.08852(17) 0.37746(14) 0.42531(16) 0.0277(4) Uani 1 1 d .
N2 N 0.28826(16) 0.36456(14) 0.25568(15) 0.0271(4) Uani 1 1 d .
H2B H 0.3448 0.3206 0.2705 0.033 Uiso 1 1 d R
O1 O -0.05111(15) 0.57979(13) 0.32029(13) 0.0324(4) Uani 1 1 d .
O2 O -0.08768(16) 0.70511(12) 0.17292(14) 0.0373(4) Uani 1 1 d .
O3 O -0.15656(14) 0.40184(13) 0.47323(14) 0.0351(4) Uani 1 1 d .
H3B H -0.1432 0.3513 0.5172 0.042 Uiso 1 1 d R
H3C H -0.1833 0.3836 0.4031 0.042 Uiso 1 1 d R
S1 S 0.0000 0.64218(6) 0.2500 0.02284(19) Uani 1 2 d S
C1 C 0.16197(19) 0.40360(16) 0.36907(18) 0.0264(5) Uani 1 1 d .
H1 H 0.1763 0.4707 0.3627 0.032 Uiso 1 1 calc R
C2 C 0.21733(19) 0.33563(17) 0.32013(18) 0.0236(5) Uani 1 1 d .
C3 C 0.1963(2) 0.23509(17) 0.3328(2) 0.0321(5) Uani 1 1 d .
H3 H 0.2328 0.1867 0.3027 0.039 Uiso 1 1 calc R
C4 C 0.1210(2) 0.20861(18) 0.3901(2) 0.0377(6) Uani 1 1 d .
H4 H 0.1055 0.1421 0.3984 0.045 Uiso 1 1 calc R
C5 C 0.0685(2) 0.28112(18) 0.4352(2) 0.0339(6) Uani 1 1 d .
H5 H 0.0175 0.2624 0.4737 0.041 Uiso 1 1 calc R
C6 C 0.3382(2) 0.46411(19) 0.2737(2) 0.0302(5) Uani 1 1 d .
H6A H 0.2785 0.5124 0.2616 0.036 Uiso 1 1 calc R
H6B H 0.3756 0.4757 0.2152 0.036 Uiso 1 1 calc R
C7 C 0.4205(2) 0.48211(18) 0.3909(2) 0.0276(5) Uani 1 1 d .
C8 C 0.5131(2) 0.42051(17) 0.4330(2) 0.0304(5) Uani 1 1 d .
H8 H 0.5228 0.3668 0.3886 0.036 Uiso 1 1 calc R
C9 C 0.4088(2) 0.56214(17) 0.4599(2) 0.0301(5) Uani 1 1 d .
H9 H 0.3479 0.6045 0.4338 0.036 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cd1 O3 180.00(8) 5_566 .
O3 Cd1 N1 91.26(7) 5_566 5_566
O3 Cd1 N1 88.74(7) . 5_566
O3 Cd1 N1 88.74(7) 5_566 .
O3 Cd1 N1 91.26(7) . .
N1 Cd1 N1 180.00(8) 5_566 .
O3 Cd1 O1 81.53(6) 5_566 .
O3 Cd1 O1 98.47(6) . .
N1 Cd1 O1 90.17(6) 5_566 .
N1 Cd1 O1 89.83(6) . .
O3 Cd1 O1 98.47(6) 5_566 5_566
O3 Cd1 O1 81.53(6) . 5_566
N1 Cd1 O1 89.83(6) 5_566 5_566
N1 Cd1 O1 90.17(6) . 5_566
O1 Cd1 O1 180.00(4) . 5_566
C5 N1 C1 118.4(2) . .
C5 N1 Cd1 122.31(15) . .
C1 N1 Cd1 119.29(15) . .
C2 N2 C6 119.00(18) . .
C2 N2 H2B 107.3 . .
C6 N2 H2B 107.3 . .
S1 O1 Cd1 138.96(10) . .
Cd1 O3 H3B 111.8 . .
Cd1 O3 H3C 111.9 . .
H3B O3 H3C 109.7 . .
O1 S1 O1 110.22(14) 2 .
O1 S1 O2 108.81(10) 2 2
O1 S1 O2 109.52(9) . 2
O1 S1 O2 109.52(9) 2 .
O1 S1 O2 108.81(10) . .
O2 S1 O2 109.95(15) 2 .
N1 C1 C2 123.3(2) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 117.4(2) . .
C1 C2 N2 122.3(2) . .
C3 C2 N2 120.2(2) . .
C4 C3 C2 119.2(2) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 119.7(2) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 122.0(2) . .
N1 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
N2 C6 C7 115.46(19) . .
N2 C6 H6A 108.4 . .
C7 C6 H6A 108.4 . .
N2 C6 H6B 108.4 . .
C7 C6 H6B 108.4 . .
H6A C6 H6B 107.5 . .
C8 C7 C9 117.8(3) . .
C8 C7 C6 120.7(2) . .
C9 C7 C6 121.5(2) . .
C9 C8 C7 121.2(2) 5_666 .
C9 C8 H8 119.4 5_666 .
C7 C8 H8 119.4 . .
C8 C9 C7 121.0(2) 5_666 .
C8 C9 H9 119.5 5_666 .
C7 C9 H9 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.3085(17) 5_566
Cd1 O3 2.3085(17) .
Cd1 N1 2.3178(19) 5_566
Cd1 N1 2.3178(19) .
Cd1 O1 2.3361(15) .
Cd1 O1 2.3361(15) 5_566
N1 C5 1.335(3) .
N1 C1 1.344(3) .
N2 C2 1.400(3) .
N2 C6 1.470(3) .
N2 H2B 0.9000 .
O1 S1 1.4709(16) .
O2 S1 1.4787(17) .
O3 H3B 0.8501 .
O3 H3C 0.8499 .
S1 O1 1.4709(16) 2
S1 O2 1.4787(17) 2
C1 C2 1.384(3) .
C1 H1 0.9300 .
C2 C3 1.398(3) .
C3 C4 1.373(3) .
C3 H3 0.9300 .
C4 C5 1.378(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.503(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.394(4) .
C7 C9 1.398(3) .
C8 C9 1.391(3) 5_666
C8 H8 0.9300 .
C9 C8 1.391(3) 5_666
C9 H9 0.9300 .
